MMsINC Database Search


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MMsINC code: MMs00062505

Type: Neutral
Formula: C₁₀H₁₆N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)C)NN)C

InChI:

InChI=1/C10H16N6O2/c1-5(2)4-16-6-7(12-9(16)14-11)15(3)10(18)13-8(6)17/h5H,4,11H2,1-3H3,(H,12,14)(H,13,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.45013 kcal/mol

Physical Properties
Molecular Weight: 252.278 g/mol	logS: -1.82762	SlogP: 0.3907	Reactive groups: 0

Topological Properties
Globularity: 0.0801817	Sterimol/B1: 3.09817	Sterimol/B2: 3.32834	Sterimol/B3: 4.02971
Sterimol/B4: 6.62147	Sterimol/L: 12.5854

Surface and Volume Properties
Accessible surface: 448.869	Positive charged surface: 332.276	Negative charged surface: 116.592	Volume: 230.125
Hydrophobic surface: 196.893	Hydrophilic surface: 251.976

Pharmacophoric Properties
Hydrogen bond donors: 3	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.