MMsINC Database Search


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MMsINC code: MMs02213568

Type: Neutral
Formula: C₉H₁₁N₃

SMILES:

[nH]1c2cc(C)c(cc2nc1N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.092 kcal/mol

Physical Properties
Molecular Weight: 161.208 g/mol	logS: -3.07504	SlogP: 1.76194	Reactive groups: 0

Topological Properties
Globularity: 0.0183799	Sterimol/B1: 2.10035	Sterimol/B2: 2.43254	Sterimol/B3: 2.51198
Sterimol/B4: 5.47932	Sterimol/L: 11.3731

Surface and Volume Properties
Accessible surface: 358.764	Positive charged surface: 234.58	Negative charged surface: 124.184	Volume: 161.5
Hydrophobic surface: 225.044	Hydrophilic surface: 133.72

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.