MMsINC Database Search


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MMsINC code: MMs02374795

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C1NN=C(c2[nH]c(-c3ccccc3)c(c12)C)C

InChI:

InChI=1/C14H13N3O/c1-8-11-13(9(2)16-17-14(11)18)15-12(8)10-6-4-3-5-7-10/h3-7,15H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2986 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.3506	SlogP: 2.45752	Reactive groups: 0

Topological Properties
Globularity: 0.0476577	Sterimol/B1: 2.27345	Sterimol/B2: 2.54764	Sterimol/B3: 3.2253
Sterimol/B4: 6.89848	Sterimol/L: 13.2604

Surface and Volume Properties
Accessible surface: 449.346	Positive charged surface: 254.372	Negative charged surface: 194.974	Volume: 230.875
Hydrophobic surface: 322.001	Hydrophilic surface: 127.345

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.