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MMsINC code: MMs01740548

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O(C)c1cc2c3N=C(N(\N=C\c4cccnc4)C(=O)c3[nH]c2cc1)C

InChI:

InChI=1/C18H15N5O2/c1-11-21-16-14-8-13(25-2)5-6-15(14)22-17(16)18(24)23(11)20-10-12-4-3-7-19-9-12/h3-10,22H,1-2H3/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.311 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -3.33502	SlogP: 3.1113	Reactive groups: 0

Topological Properties
Globularity: 0.0235047	Sterimol/B1: 2.29771	Sterimol/B2: 3.19103	Sterimol/B3: 3.40675
Sterimol/B4: 7.17109	Sterimol/L: 20.0028

Surface and Volume Properties
Accessible surface: 586.959	Positive charged surface: 392.782	Negative charged surface: 188.038	Volume: 308.625
Hydrophobic surface: 466.387	Hydrophilic surface: 120.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.