MMsINC Database Search


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MMsINC code: MMs00062008

Type: Neutral
Formula: C₉H₁₂N₆O₂

SMILES:

O1CCN(CC1)c1[nH]c2N=C(NC(=O)c2n1)N

InChI:

InChI=1/C9H12N6O2/c10-8-12-6-5(7(16)14-8)11-9(13-6)15-1-3-17-4-2-15/h1-4H2,(H4,10,11,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6955 kcal/mol

Physical Properties
Molecular Weight: 236.235 g/mol	logS: -2.02769	SlogP: -1.0641	Reactive groups: 0

Topological Properties
Globularity: 0.0302505	Sterimol/B1: 2.71633	Sterimol/B2: 3.17357	Sterimol/B3: 3.29837
Sterimol/B4: 4.77364	Sterimol/L: 13.5803

Surface and Volume Properties
Accessible surface: 422.946	Positive charged surface: 322.152	Negative charged surface: 100.794	Volume: 202
Hydrophobic surface: 188.989	Hydrophilic surface: 233.957

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.