MMsINC Database Search


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MMsINC code: MMs01614048

Type: Neutral
Formula: C₂₀H₁₅N₅O₄

SMILES:

O=C/1Nc2c(cc([N+](=O)[O-])cc2)\C\1=N/NC(=O)c1cc(nc2c1cccc2)C
C

InChI:

InChI=1/C20H15N5O4/c1-2-11-9-14(13-5-3-4-6-16(13)21-11)19(26)24-23-18-15-10-12(25(28)29)7-8-17(15)22-20(18)27/h3-10H,2H2,1H3,(H,24,26)(H,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.042 kcal/mol

Physical Properties
Molecular Weight: 389.371 g/mol	logS: -6.08181	SlogP: 2.79157	Reactive groups: 0

Topological Properties
Globularity: 0.0155228	Sterimol/B1: 2.43639	Sterimol/B2: 2.54048	Sterimol/B3: 3.5805
Sterimol/B4: 9.67822	Sterimol/L: 16.5354

Surface and Volume Properties
Accessible surface: 602.145	Positive charged surface: 302.832	Negative charged surface: 294.196	Volume: 341.75
Hydrophobic surface: 360.368	Hydrophilic surface: 241.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.