MMsINC Database Search


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MMsINC code: MMs00325169

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O=C(Nc1ccccc1C)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C15H18N4O2/c1-12-5-2-3-6-13(12)18-15(21)14(20)17-7-4-9-19-10-8-16-11-19/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6763 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -2.41435	SlogP: 1.60292	Reactive groups: 0

Topological Properties
Globularity: 0.0269492	Sterimol/B1: 1.969	Sterimol/B2: 3.17819	Sterimol/B3: 3.81026
Sterimol/B4: 6.80314	Sterimol/L: 18.3259

Surface and Volume Properties
Accessible surface: 561.958	Positive charged surface: 385.867	Negative charged surface: 176.091	Volume: 280.375
Hydrophobic surface: 437.82	Hydrophilic surface: 124.138

Pharmacophoric Properties
Hydrogen bond donors: 2	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.