MMsINC Database Search


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MMsINC code: MMs00534671

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O=C(Nc1cc(ccc1)C)C(=O)NCCCn1ccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3379 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -2.7278	SlogP: 1.60292	Reactive groups: 0

Topological Properties
Globularity: 0.0285725	Sterimol/B1: 2.85072	Sterimol/B2: 3.00762	Sterimol/B3: 4.023
Sterimol/B4: 5.29658	Sterimol/L: 19.1675

Surface and Volume Properties
Accessible surface: 563.404	Positive charged surface: 390.005	Negative charged surface: 173.399	Volume: 282.125
Hydrophobic surface: 427.551	Hydrophilic surface: 135.853

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.