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MMsINC code: MMs01641559

Type: Neutral
Formula: C₁₆H₁₄N₅O₃+

SMILES:

O=C(Nc1cc(cc(c1)C(=O)N)C(=O)N)c1cc2[nH]c[nH+]c2cc1

InChI:

InChI=1/C16H13N5O3/c17-14(22)9-3-10(15(18)23)5-11(4-9)21-16(24)8-1-2-12-13(6-8)20-7-19-12/h1-7H,(H2,17,22)(H2,18,23)(H,19,20)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7594 kcal/mol

Physical Properties
Molecular Weight: 324.32 g/mol	logS: -4.25442	SlogP: 0.4321	Reactive groups: 0

Topological Properties
Globularity: 0.0221159	Sterimol/B1: 2.16696	Sterimol/B2: 3.59586	Sterimol/B3: 4.34801
Sterimol/B4: 6.03027	Sterimol/L: 16.9495

Surface and Volume Properties
Accessible surface: 557.596	Positive charged surface: 364.873	Negative charged surface: 192.723	Volume: 290.375
Hydrophobic surface: 200.948	Hydrophilic surface: 356.648

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01641560
ENAMINE-ZINC05827371