MMsINC Database Search


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MMsINC code: MMs01004897

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(NCc1cccnc1)c1[nH]nc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C17H16N4O/c1-12-4-6-14(7-5-12)15-9-16(21-20-15)17(22)19-11-13-3-2-8-18-10-13/h2-10H,11H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4901 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.49883	SlogP: 2.97652	Reactive groups: 0

Topological Properties
Globularity: 0.0225038	Sterimol/B1: 3.47614	Sterimol/B2: 3.63201	Sterimol/B3: 3.75458
Sterimol/B4: 4.36984	Sterimol/L: 19.1718

Surface and Volume Properties
Accessible surface: 566.976	Positive charged surface: 350.95	Negative charged surface: 216.026	Volume: 286.25
Hydrophobic surface: 438.16	Hydrophilic surface: 128.816

Pharmacophoric Properties
Hydrogen bond donors: 3	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.