MMsINC Database Search


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MMsINC code: MMs02680059

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C(N1CCCc2c1cccc2)c1nccnc1

InChI:

InChI=1/C14H13N3O/c18-14(12-10-15-7-8-16-12)17-9-3-5-11-4-1-2-6-13(11)17/h1-2,4,6-8,10H,3,5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.865 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -1.27116	SlogP: 2.06957	Reactive groups: 0

Topological Properties
Globularity: 0.0336738	Sterimol/B1: 2.59327	Sterimol/B2: 3.30965	Sterimol/B3: 3.50832
Sterimol/B4: 5.82222	Sterimol/L: 14.0863

Surface and Volume Properties
Accessible surface: 436.753	Positive charged surface: 317.947	Negative charged surface: 118.806	Volume: 230.875
Hydrophobic surface: 385.352	Hydrophilic surface: 51.401

Pharmacophoric Properties
Hydrogen bond donors: 0	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.