MMsINC Database Search


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MMsINC code: MMs00599944

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1C=C(NNC(=O)c2ccc(N)cc2)CCC1

InChI:

InChI=1/C13H15N3O2/c14-10-6-4-9(5-7-10)13(18)16-15-11-2-1-3-12(17)8-11/h4-8,15H,1-3,14H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8779 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -1.96635	SlogP: 1.1401	Reactive groups: 1

Topological Properties
Globularity: 0.0134136	Sterimol/B1: 2.65042	Sterimol/B2: 2.82444	Sterimol/B3: 3.11519
Sterimol/B4: 6.15719	Sterimol/L: 15.4802

Surface and Volume Properties
Accessible surface: 472.307	Positive charged surface: 279.68	Negative charged surface: 192.627	Volume: 233.5
Hydrophobic surface: 306.791	Hydrophilic surface: 165.516

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.