MMsINC Database Search


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MMsINC code: MMs01734870

Type: Neutral
Formula: C₉H₁₁N₃

SMILES:

n1c2cc(C)c(cc2n(N)c1)C

InChI:

InChI=1/C9H11N3/c1-6-3-8-9(4-7(6)2)12(10)5-11-8/h3-5H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3456 kcal/mol

Physical Properties
Molecular Weight: 161.208 g/mol	logS: -2.73235	SlogP: 1.36694	Reactive groups: 0

Topological Properties
Globularity: 0.0288591	Sterimol/B1: 2.15833	Sterimol/B2: 2.51646	Sterimol/B3: 3.12307
Sterimol/B4: 5.1437	Sterimol/L: 10.5223

Surface and Volume Properties
Accessible surface: 360.991	Positive charged surface: 236.895	Negative charged surface: 124.096	Volume: 163.375
Hydrophobic surface: 265.28	Hydrophilic surface: 95.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.