MMsINC Database Search


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MMsINC code: MMs02656960

Type: Neutral
Formula: C₉H₁₀N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2ncc(nc12)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9877 kcal/mol

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

Topological Properties
Globularity: 0.026161	Sterimol/B1: 2.51213	Sterimol/B2: 2.51406	Sterimol/B3: 3.55282
Sterimol/B4: 5.5856	Sterimol/L: 11.5124

Surface and Volume Properties
Accessible surface: 389.839	Positive charged surface: 301.84	Negative charged surface: 87.9991	Volume: 186.5
Hydrophobic surface: 284.002	Hydrophilic surface: 105.837

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.