MMsINC Database Search


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MMsINC code: MMs02164706

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1nc([nH]c1)CCCC

InChI:

InChI=1/C16H17N3O/c1-2-3-8-15-17-10-11(18-15)9-13-12-6-4-5-7-14(12)19-16(13)20/h4-7,9-10H,2-3,8H2,1H3,(H,17,18)(H,19,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7098 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.97432	SlogP: 3.24497	Reactive groups: 0

Topological Properties
Globularity: 0.0270432	Sterimol/B1: 2.30003	Sterimol/B2: 2.51922	Sterimol/B3: 4.03687
Sterimol/B4: 7.80315	Sterimol/L: 15.7285

Surface and Volume Properties
Accessible surface: 523.318	Positive charged surface: 357.272	Negative charged surface: 166.046	Volume: 268
Hydrophobic surface: 392.835	Hydrophilic surface: 130.483

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.