MMsINC Database Search


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MMsINC code: MMs02315566

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(NN)c1cc(nc2c1cccc2)CCCCC

InChI:

InChI=1/C15H19N3O/c1-2-3-4-7-11-10-13(15(19)18-16)12-8-5-6-9-14(12)17-11/h5-6,8-10H,2-4,7,16H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7202 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -4.26629	SlogP: 2.57097	Reactive groups: 0

Topological Properties
Globularity: 0.0353214	Sterimol/B1: 2.81343	Sterimol/B2: 3.86553	Sterimol/B3: 5.82361
Sterimol/B4: 6.3097	Sterimol/L: 14.8596

Surface and Volume Properties
Accessible surface: 519.663	Positive charged surface: 349.046	Negative charged surface: 165.892	Volume: 263.375
Hydrophobic surface: 362.396	Hydrophilic surface: 157.267

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.