MMsINC Database Search


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MMsINC code: MMs02926222

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O=C(N)c1n(ncc1\N=C\c1cc(ccc1)C)C

InChI:

InChI=1/C13H14N4O/c1-9-4-3-5-10(6-9)7-15-11-8-16-17(2)12(11)13(14)18/h3-8H,1-2H3,(H2,14,18)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3623 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.51863	SlogP: 1.93722	Reactive groups: 0

Topological Properties
Globularity: 0.0203559	Sterimol/B1: 2.82688	Sterimol/B2: 3.2634	Sterimol/B3: 3.30736
Sterimol/B4: 5.49869	Sterimol/L: 15.1823

Surface and Volume Properties
Accessible surface: 489.732	Positive charged surface: 327.659	Negative charged surface: 162.072	Volume: 239
Hydrophobic surface: 349.752	Hydrophilic surface: 139.98

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.