MMsINC Database Search


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MMsINC code: MMs00331317

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)c1cc2N(C)C(=O)N(c2cc1)C

InChI:

InChI=1/C17H14N4O2/c1-20-13-8-7-10(9-14(13)21(2)17(20)23)15-18-12-6-4-3-5-11(12)16(22)19-15/h3-9H,1-2H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4198 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -3.96904	SlogP: 2.5143	Reactive groups: 0

Topological Properties
Globularity: 0.00551115	Sterimol/B1: 2.511	Sterimol/B2: 2.51308	Sterimol/B3: 3.5225
Sterimol/B4: 6.30193	Sterimol/L: 16.3821

Surface and Volume Properties
Accessible surface: 531.764	Positive charged surface: 345.85	Negative charged surface: 185.914	Volume: 284.25
Hydrophobic surface: 412.662	Hydrophilic surface: 119.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.