MMsINC Database Search


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MMsINC code: MMs00062462

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

O=C1N(CC(=O)NN)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C9H12N6O3/c1-13-4-11-7-6(13)8(17)15(3-5(16)12-10)9(18)14(7)2/h4H,3,10H2,1-2H3,(H,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2167 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -0.94682	SlogP: -1.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0794584	Sterimol/B1: 1.969	Sterimol/B2: 3.10155	Sterimol/B3: 3.21376
Sterimol/B4: 7.91176	Sterimol/L: 13.3675

Surface and Volume Properties
Accessible surface: 443.517	Positive charged surface: 342.519	Negative charged surface: 100.998	Volume: 214.125
Hydrophobic surface: 227.145	Hydrophilic surface: 216.372

Pharmacophoric Properties
Hydrogen bond donors: 2	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.