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MMsINC code: MMs01728746

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C19H15N5O/c25-19(18-10-17(22-23-18)13-6-2-1-3-7-13)24-21-12-14-11-20-16-9-5-4-8-15(14)16/h1-12,20H,(H,22,23)(H,24,25)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1921 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.81219	SlogP: 3.3219	Reactive groups: 0

Topological Properties
Globularity: 7.30272e-07	Sterimol/B1: 2.10468	Sterimol/B2: 2.1053	Sterimol/B3: 4.12169
Sterimol/B4: 5.51209	Sterimol/L: 20.1634

Surface and Volume Properties
Accessible surface: 604.441	Positive charged surface: 322.358	Negative charged surface: 276.834	Volume: 315.625
Hydrophobic surface: 416.401	Hydrophilic surface: 188.04

Pharmacophoric Properties
Hydrogen bond donors: 4	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.