MMsINC Database Search


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MMsINC code: MMs01817388

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCOC

InChI:

InChI=1/C14H15N3O2/c1-9-3-4-11-10(7-9)12-13(16-11)14(18)17(8-15-12)5-6-19-2/h3-4,7-8,16H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6276 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -3.04112	SlogP: 2.23832	Reactive groups: 0

Topological Properties
Globularity: 0.0662863	Sterimol/B1: 2.5873	Sterimol/B2: 3.43615	Sterimol/B3: 3.85601
Sterimol/B4: 5.89643	Sterimol/L: 15.0396

Surface and Volume Properties
Accessible surface: 492.09	Positive charged surface: 349.28	Negative charged surface: 137.182	Volume: 246.625
Hydrophobic surface: 392.881	Hydrophilic surface: 99.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.