MMsINC Database Search


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MMsINC code: MMs01930328

Type: Neutral
Formula: C₁₆H₁₂N₆O₂

SMILES:

O=C1N(N=Nc2c1cccc2)CC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H12N6O2/c23-14(19-16-17-12-7-3-4-8-13(12)18-16)9-22-15(24)10-5-1-2-6-11(10)20-21-22/h1-8H,9H2,(H2,17,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7712 kcal/mol

Physical Properties
Molecular Weight: 320.312 g/mol	logS: -4.77259	SlogP: 2.6561	Reactive groups: 0

Topological Properties
Globularity: 0.0468666	Sterimol/B1: 2.83371	Sterimol/B2: 3.12695	Sterimol/B3: 4.92475
Sterimol/B4: 5.77393	Sterimol/L: 17.8091

Surface and Volume Properties
Accessible surface: 553.151	Positive charged surface: 298.801	Negative charged surface: 254.35	Volume: 282
Hydrophobic surface: 415.775	Hydrophilic surface: 137.376

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.