MMsINC Database Search


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MMsINC code: MMs00800800

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1NC(=O)N(CCCc2ccccc2)C(N)=C1

InChI:

InChI=1/C13H15N3O2/c14-11-9-12(17)15-13(18)16(11)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,14H2,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.0043 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.38432	SlogP: 0.97107	Reactive groups: 0

Topological Properties
Globularity: 0.101534	Sterimol/B1: 2.48948	Sterimol/B2: 4.14097	Sterimol/B3: 4.28348
Sterimol/B4: 4.61039	Sterimol/L: 14.4978

Surface and Volume Properties
Accessible surface: 468.861	Positive charged surface: 279.473	Negative charged surface: 189.387	Volume: 234.25
Hydrophobic surface: 294.744	Hydrophilic surface: 174.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.