MMsINC Database Search


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MMsINC code: MMs00830092

Type: Neutral
Formula: C₉H₈N₄O₂

SMILES:

O=C1NC(=NC(=O)N1)Nc1ccccc1

InChI:

InChI=1/C9H8N4O2/c14-8-11-7(12-9(15)13-8)10-6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.0717 kcal/mol

Physical Properties
Molecular Weight: 204.189 g/mol	logS: -2.3436	SlogP: 0.8873	Reactive groups: 0

Topological Properties
Globularity: 0.0391	Sterimol/B1: 2.66163	Sterimol/B2: 2.77032	Sterimol/B3: 3.62948
Sterimol/B4: 4.43255	Sterimol/L: 12.4561

Surface and Volume Properties
Accessible surface: 387.636	Positive charged surface: 217.466	Negative charged surface: 170.169	Volume: 175.5
Hydrophobic surface: 188.288	Hydrophilic surface: 199.348

Pharmacophoric Properties
Hydrogen bond donors: 3	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.