MMsINC Database Search


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MMsINC code: MMs02325523

Type: Neutral
Formula: C₉H₁₀N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(cnc12)C)C

InChI:

InChI=1/C9H10N4O2/c1-5-4-10-6-7(11-5)12(2)9(15)13(3)8(6)14/h4H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9266 kcal/mol

Physical Properties
Molecular Weight: 206.205 g/mol	logS: 0.01279	SlogP: 0.42682	Reactive groups: 0

Topological Properties
Globularity: 0.0253671	Sterimol/B1: 2.09794	Sterimol/B2: 2.5121	Sterimol/B3: 4.43674
Sterimol/B4: 4.60246	Sterimol/L: 11.8874

Surface and Volume Properties
Accessible surface: 389.532	Positive charged surface: 301.977	Negative charged surface: 87.5547	Volume: 185.625
Hydrophobic surface: 281.601	Hydrophilic surface: 107.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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.