MMsINC Database Search


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MMsINC code: MMs00851555

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc(ccc1C)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H19N5/c1-13-5-4-6-16(9-13)25-20-17(11-23-25)19(21-12-22-20)24-18-10-14(2)7-8-15(18)3/h4-12H,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.234 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -6.09272	SlogP: 4.48436	Reactive groups: 0

Topological Properties
Globularity: 0.0358355	Sterimol/B1: 2.41374	Sterimol/B2: 4.2519	Sterimol/B3: 4.72846
Sterimol/B4: 5.50212	Sterimol/L: 18.096

Surface and Volume Properties
Accessible surface: 601.569	Positive charged surface: 382.763	Negative charged surface: 213.27	Volume: 328.125
Hydrophobic surface: 538.609	Hydrophilic surface: 62.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.