MMsINC Database Search


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MMsINC code: MMs01733087

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O=C(N\N=C\c1ccc(cc1)C)c1[nH]nc(c1)C

InChI:

InChI=1/C13H14N4O/c1-9-3-5-11(6-4-9)8-14-17-13(18)12-7-10(2)15-16-12/h3-8H,1-2H3,(H,15,16)(H,17,18)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.113 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.91442	SlogP: 1.79044	Reactive groups: 0

Topological Properties
Globularity: 0.00430459	Sterimol/B1: 2.10354	Sterimol/B2: 2.51234	Sterimol/B3: 3.05346
Sterimol/B4: 4.72177	Sterimol/L: 18.0106

Surface and Volume Properties
Accessible surface: 503.231	Positive charged surface: 296.524	Negative charged surface: 206.707	Volume: 239.375
Hydrophobic surface: 363.218	Hydrophilic surface: 140.013

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.