MMsINC Database Search


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MMsINC code: MMs02311680

Type: Neutral
Formula: C₁₅H₁₈N₆O₂

SMILES:

OC(=O)C(N(CCC#N)CCC#N)Cc1ncn(c1)CCC#N

InChI:

InChI=1/C15H18N6O2/c16-4-1-7-20-11-13(19-12-20)10-14(15(22)23)21(8-2-5-17)9-3-6-18/h11-12,14H,1-3,7-10H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1173 kcal/mol

Physical Properties
Molecular Weight: 314.349 g/mol	logS: -0.74266	SlogP: 1.18822	Reactive groups: 0

Topological Properties
Globularity: 0.228834	Sterimol/B1: 4.25644	Sterimol/B2: 4.36704	Sterimol/B3: 5.80127
Sterimol/B4: 6.70272	Sterimol/L: 15.7833

Surface and Volume Properties
Accessible surface: 577.218	Positive charged surface: 380.65	Negative charged surface: 196.568	Volume: 303.75
Hydrophobic surface: 243.319	Hydrophilic surface: 333.899

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.