MMsINC Database Search


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MMsINC code: MMs00081338

Type: Neutral
Formula: C₁₀H₁₀N₄O

SMILES:

O=C1NC(=NN=C1)NCc1ccccc1

InChI:

InChI=1/C10H10N4O/c15-9-7-12-14-10(13-9)11-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7178 kcal/mol

Physical Properties
Molecular Weight: 202.217 g/mol	logS: -2.24239	SlogP: 0.5142	Reactive groups: 0

Topological Properties
Globularity: 0.0840666	Sterimol/B1: 3.12521	Sterimol/B2: 3.61728	Sterimol/B3: 3.62108
Sterimol/B4: 3.75964	Sterimol/L: 13.9826

Surface and Volume Properties
Accessible surface: 412.584	Positive charged surface: 244.651	Negative charged surface: 167.932	Volume: 190.625
Hydrophobic surface: 238.071	Hydrophilic surface: 174.513

Pharmacophoric Properties
Hydrogen bond donors: 2	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.