MMsINC Database Search


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MMsINC code: MMs01740566

Type: Neutral
Formula: C₁₇H₁₃N₅O

SMILES:

O=C1N(\N=C\c2cccnc2)C=Nc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C17H13N5O/c1-11-4-5-14-13(7-11)15-16(21-14)17(23)22(10-19-15)20-9-12-3-2-6-18-8-12/h2-10,21H,1H3/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1212 kcal/mol

Physical Properties
Molecular Weight: 303.325 g/mol	logS: -3.64748	SlogP: 3.02102	Reactive groups: 0

Topological Properties
Globularity: 0.00222733	Sterimol/B1: 2.16775	Sterimol/B2: 2.38645	Sterimol/B3: 2.51043
Sterimol/B4: 6.03611	Sterimol/L: 18.7519

Surface and Volume Properties
Accessible surface: 546.61	Positive charged surface: 343.427	Negative charged surface: 197.554	Volume: 281.5
Hydrophobic surface: 396.646	Hydrophilic surface: 149.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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.