MMsINC Database Search


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MMsINC code: MMs02164707

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1[nH]c(nc1)CC

InChI:

InChI=1/C14H13N3O/c1-2-13-15-8-9(16-13)7-11-10-5-3-4-6-12(10)17-14(11)18/h3-8H,2H2,1H3,(H,15,16)(H,17,18)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0248 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.94388	SlogP: 2.46477	Reactive groups: 0

Topological Properties
Globularity: 0.050613	Sterimol/B1: 3.15385	Sterimol/B2: 3.18991	Sterimol/B3: 4.21608
Sterimol/B4: 4.78765	Sterimol/L: 15.3631

Surface and Volume Properties
Accessible surface: 466.98	Positive charged surface: 317.627	Negative charged surface: 149.353	Volume: 235.25
Hydrophobic surface: 349.594	Hydrophilic surface: 117.386

Pharmacophoric Properties
Hydrogen bond donors: 3	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.