MMsINC Database Search


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MMsINC code: MMs02647701

Type: Neutral
Formula: C₂₀H₁₅N₅O

SMILES:

o1c2c(nc1-c1ccc(cc1)-c1[nH]c3c(n1)cc(N)cc3)cc(N)cc2

InChI:

InChI=1/C20H15N5O/c21-13-5-7-15-16(9-13)24-19(23-15)11-1-3-12(4-2-11)20-25-17-10-14(22)6-8-18(17)26-20/h1-10H,21-22H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8928 kcal/mol

Physical Properties
Molecular Weight: 341.374 g/mol	logS: -7.24767	SlogP: 4.2025	Reactive groups: 0

Topological Properties
Globularity: 8.80447e-08	Sterimol/B1: 2.09848	Sterimol/B2: 2.09866	Sterimol/B3: 3.07543
Sterimol/B4: 5.38928	Sterimol/L: 21.4346

Surface and Volume Properties
Accessible surface: 596.647	Positive charged surface: 368.125	Negative charged surface: 228.522	Volume: 317.625
Hydrophobic surface: 403.038	Hydrophilic surface: 193.609

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.