MMsINC Database Search


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MMsINC code: MMs02252124

Type: Neutral
Formula: C₁₀H₁₄N₄O

SMILES:

O=C(N)C(N)C(NCc1ccccc1)=N

InChI:

InChI=1/C10H14N4O/c11-8(10(13)15)9(12)14-6-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H2,12,14)(H2,13,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6792 kcal/mol

Physical Properties
Molecular Weight: 206.249 g/mol	logS: -1.70169	SlogP: -0.16753	Reactive groups: 1

Topological Properties
Globularity: 0.0928991	Sterimol/B1: 3.05973	Sterimol/B2: 3.14723	Sterimol/B3: 3.44941
Sterimol/B4: 5.07875	Sterimol/L: 13.0698

Surface and Volume Properties
Accessible surface: 437.383	Positive charged surface: 272.068	Negative charged surface: 165.315	Volume: 203.375
Hydrophobic surface: 234.315	Hydrophilic surface: 203.068

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.