MMsINC Database Search


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MMsINC code: MMs02613714

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c2c(cccc2)c(cc1)-c1cn(nc1)C(C)(C)C

InChI:

InChI=1/C16H17N3/c1-16(2,3)19-11-12(10-18-19)13-8-9-17-15-7-5-4-6-14(13)15/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.524 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.71148	SlogP: 4.1648	Reactive groups: 0

Topological Properties
Globularity: 0.0703152	Sterimol/B1: 3.0418	Sterimol/B2: 4.10423	Sterimol/B3: 4.22158
Sterimol/B4: 5.75876	Sterimol/L: 14.1086

Surface and Volume Properties
Accessible surface: 493.13	Positive charged surface: 322.567	Negative charged surface: 165.204	Volume: 262.125
Hydrophobic surface: 401.143	Hydrophilic surface: 91.987

Pharmacophoric Properties
Hydrogen bond donors: 0	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.