MMsINC Database Search


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MMsINC code: MMs03397574

Type: Neutral
Formula: C₁₀H₁₃N₃

SMILES:

[nH]1c2cc(ccc2nc1C(N)C)C

InChI:

InChI=1/C10H13N3/c1-6-3-4-8-9(5-6)13-10(12-8)7(2)11/h3-5,7H,11H2,1-2H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7102 kcal/mol

Physical Properties
Molecular Weight: 175.235 g/mol	logS: -2.10245	SlogP: 1.98652	Reactive groups: 0

Topological Properties
Globularity: 0.0340185	Sterimol/B1: 2.79579	Sterimol/B2: 2.87455	Sterimol/B3: 3.14402
Sterimol/B4: 5.07927	Sterimol/L: 12.8361

Surface and Volume Properties
Accessible surface: 393.755	Positive charged surface: 259.428	Negative charged surface: 134.327	Volume: 182.625
Hydrophobic surface: 282.027	Hydrophilic surface: 111.728

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

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Ions/Tautomers related molecules: no related molecules available.