MMsINC Database Search


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MMsINC code: MMs01294013

Type: Tautomer
Formula: C₉H₁₁N₅

SMILES:

[nH]1c2cc(ccc2nc1NC(N)=N)C

InChI:

InChI=1/C9H11N5/c1-5-2-3-6-7(4-5)13-9(12-6)14-8(10)11/h2-4H,1H3,(H5,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.36215 kcal/mol

Physical Properties
Molecular Weight: 189.222 g/mol	logS: -3.2303	SlogP: 1.17669	Reactive groups: 0

Topological Properties
Globularity: 0.0163071	Sterimol/B1: 2.21767	Sterimol/B2: 2.53206	Sterimol/B3: 2.53406
Sterimol/B4: 5.52038	Sterimol/L: 13.2548

Surface and Volume Properties
Accessible surface: 390.702	Positive charged surface: 250.078	Negative charged surface: 140.623	Volume: 181.375
Hydrophobic surface: 198.82	Hydrophilic surface: 191.882

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01294012
ENAMINE-ZINC03170383