MMsINC Database Search


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MMsINC code: MMs02382095

Type: Neutral
Formula: C₉H₁₄N₆

SMILES:

[nH]1c2ncnc(N)c2nc1NCC(C)C

InChI:

InChI=1/C9H14N6/c1-5(2)3-11-9-14-6-7(10)12-4-13-8(6)15-9/h4-5H,3H2,1-2H3,(H4,10,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5487 kcal/mol

Physical Properties
Molecular Weight: 206.253 g/mol	logS: -2.63303	SlogP: 1.003	Reactive groups: 0

Topological Properties
Globularity: 0.0331134	Sterimol/B1: 2.42362	Sterimol/B2: 2.71946	Sterimol/B3: 3.58859
Sterimol/B4: 5.07266	Sterimol/L: 13.5896

Surface and Volume Properties
Accessible surface: 429.893	Positive charged surface: 330.534	Negative charged surface: 99.3591	Volume: 199
Hydrophobic surface: 177.248	Hydrophilic surface: 252.645

Pharmacophoric Properties
Hydrogen bond donors: 5	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.