MMsINC Database Search


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MMsINC code: MMs00109484

Type: Neutral
Formula: C₉H₁₄N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)NN)C

InChI:

InChI=1/C9H14N6O2/c1-4-15-5-6(11-8(15)12-10)13(2)9(17)14(3)7(5)16/h4,10H2,1-3H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.40992 kcal/mol

Physical Properties
Molecular Weight: 238.251 g/mol	logS: -1.31809	SlogP: 0.0968	Reactive groups: 0

Topological Properties
Globularity: 0.057657	Sterimol/B1: 2.06777	Sterimol/B2: 2.41893	Sterimol/B3: 3.51534
Sterimol/B4: 7.34861	Sterimol/L: 11.9061

Surface and Volume Properties
Accessible surface: 433.341	Positive charged surface: 340.91	Negative charged surface: 92.4301	Volume: 212.5
Hydrophobic surface: 231.909	Hydrophilic surface: 201.432

Pharmacophoric Properties
Hydrogen bond donors: 2	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.