MMsINC Database Search


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MMsINC code: MMs00654726

Type: Neutral
Formula: C₁₀H₈N₄O

SMILES:

O=C(Nc1nccnc1)c1ccncc1

InChI:

InChI=1/C10H8N4O/c15-10(8-1-3-11-4-2-8)14-9-7-12-5-6-13-9/h1-7H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2643 kcal/mol

Physical Properties
Molecular Weight: 200.201 g/mol	logS: 0.10829	SlogP: 1.1239	Reactive groups: 0

Topological Properties
Globularity: 0.000454926	Sterimol/B1: 2.15229	Sterimol/B2: 2.15933	Sterimol/B3: 2.50824
Sterimol/B4: 5.16693	Sterimol/L: 13.4498

Surface and Volume Properties
Accessible surface: 385.368	Positive charged surface: 296.086	Negative charged surface: 89.2826	Volume: 184.625
Hydrophobic surface: 300.859	Hydrophilic surface: 84.509

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.