MMsINC Database Search


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MMsINC code: MMs00082387

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C16H15N3O/c1-11(12-5-3-2-4-6-12)19-16(20)13-7-8-14-15(9-13)18-10-17-14/h2-11H,1H3,(H,17,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4638 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.04582	SlogP: 3.1494	Reactive groups: 0

Topological Properties
Globularity: 0.0516829	Sterimol/B1: 2.21834	Sterimol/B2: 2.30433	Sterimol/B3: 4.73876
Sterimol/B4: 6.33723	Sterimol/L: 16.2136

Surface and Volume Properties
Accessible surface: 511.95	Positive charged surface: 304.089	Negative charged surface: 207.861	Volume: 261.125
Hydrophobic surface: 403.227	Hydrophilic surface: 108.723

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.