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MMsINC code: MMs03452068

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1ccncc1)C(N)Cc1ccccc1

InChI:

InChI=1/C14H15N3O/c15-13(10-11-4-2-1-3-5-11)14(18)17-12-6-8-16-9-7-12/h1-9,13H,10,15H2,(H,16,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8097 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -1.84956	SlogP: 1.59007	Reactive groups: 0

Topological Properties
Globularity: 0.0492654	Sterimol/B1: 2.82219	Sterimol/B2: 3.54454	Sterimol/B3: 3.84016
Sterimol/B4: 4.28441	Sterimol/L: 15.5098

Surface and Volume Properties
Accessible surface: 479.13	Positive charged surface: 318.083	Negative charged surface: 161.047	Volume: 241.5
Hydrophobic surface: 381.833	Hydrophilic surface: 97.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03452069
PUBCHEM-ZINC05934264