MMsINC Database Search


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MMsINC code: MMs00849517

Type: Neutral
Formula: C₉H₁₀N₄O₂

SMILES:

O=C1NC(=O)N(c2nc(C)c(nc12)C)C

InChI:

InChI=1/C9H10N4O2/c1-4-5(2)11-7-6(10-4)8(14)12-9(15)13(7)3/h1-3H3,(H,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5664 kcal/mol

Physical Properties
Molecular Weight: 206.205 g/mol	logS: -0.40659	SlogP: 0.39304	Reactive groups: 0

Topological Properties
Globularity: 0.0278645	Sterimol/B1: 2.51211	Sterimol/B2: 2.51397	Sterimol/B3: 3.90714
Sterimol/B4: 5.23169	Sterimol/L: 11.2769

Surface and Volume Properties
Accessible surface: 385.211	Positive charged surface: 264.186	Negative charged surface: 121.025	Volume: 182.75
Hydrophobic surface: 233.067	Hydrophilic surface: 152.144

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.