MMsINC Database Search


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MMsINC code: MMs02096268

Type: Neutral
Formula: C₁₀H₁₃N₃

SMILES:

n1c2c(n(c1)C)cc(C)c(C)c2N

InChI:

InChI=1/C10H13N3/c1-6-4-8-10(9(11)7(6)2)12-5-13(8)3/h4-5H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3886 kcal/mol

Physical Properties
Molecular Weight: 175.235 g/mol	logS: -2.05386	SlogP: 2.13154	Reactive groups: 0

Topological Properties
Globularity: 0.0286492	Sterimol/B1: 2.29451	Sterimol/B2: 2.51216	Sterimol/B3: 2.51836
Sterimol/B4: 6.99466	Sterimol/L: 11.008

Surface and Volume Properties
Accessible surface: 377.971	Positive charged surface: 280.467	Negative charged surface: 97.5044	Volume: 181.125
Hydrophobic surface: 305.447	Hydrophilic surface: 72.524

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.