MMsINC Database Search


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MMsINC code: MMs02315565

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(NN)c1cc(nc2c1cccc2)CCCC

InChI:

InChI=1/C14H17N3O/c1-2-3-6-10-9-12(14(18)17-15)11-7-4-5-8-13(11)16-10/h4-5,7-9H,2-3,6,15H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7021 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.75107	SlogP: 2.18087	Reactive groups: 0

Topological Properties
Globularity: 0.0436682	Sterimol/B1: 2.48184	Sterimol/B2: 4.25013	Sterimol/B3: 5.9965
Sterimol/B4: 6.11162	Sterimol/L: 13.6423

Surface and Volume Properties
Accessible surface: 491.175	Positive charged surface: 321.543	Negative charged surface: 164.218	Volume: 244.125
Hydrophobic surface: 334.706	Hydrophilic surface: 156.469

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.