MMsINC Database Search


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MMsINC code: MMs02252030

Type: Neutral
Formula: C₉H₁₁N₃

SMILES:

N1CC=NC1c1ccc(N)cc1

InChI:

InChI=1/C9H11N3/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-5,9,12H,6,10H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3198 kcal/mol

Physical Properties
Molecular Weight: 161.208 g/mol	logS: -1.00315	SlogP: 1.0369	Reactive groups: 0

Topological Properties
Globularity: 0.0497584	Sterimol/B1: 2.43518	Sterimol/B2: 2.99677	Sterimol/B3: 2.99735
Sterimol/B4: 4.87853	Sterimol/L: 11.7202

Surface and Volume Properties
Accessible surface: 361.33	Positive charged surface: 265.599	Negative charged surface: 95.7316	Volume: 165.25
Hydrophobic surface: 239.356	Hydrophilic surface: 121.974

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02252031
NCID-ZINC01598500