MMsINC Database Search


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MMsINC code: MMs02763803

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N(CC)CC)C

InChI:

InChI=1/C14H17N3O2/c1-4-17(5-2)14(19)12-10-8-6-7-9-11(10)13(18)16(3)15-12/h6-9H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5339 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.80646	SlogP: 1.3447	Reactive groups: 0

Topological Properties
Globularity: 0.0638541	Sterimol/B1: 2.23779	Sterimol/B2: 3.35706	Sterimol/B3: 4.0009
Sterimol/B4: 7.27741	Sterimol/L: 12.86

Surface and Volume Properties
Accessible surface: 466.373	Positive charged surface: 318.601	Negative charged surface: 147.772	Volume: 255.125
Hydrophobic surface: 362.846	Hydrophilic surface: 103.527

Pharmacophoric Properties
Hydrogen bond donors: 0	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.