MMsINC Database Search


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MMsINC code: MMs03204049

Type: Neutral
Formula: C₁₁H₁₄N₄O

SMILES:

O=C(Nc1[nH]c2cc(ccc2n1)C)N(C)C

InChI:

InChI=1/C11H14N4O/c1-7-4-5-8-9(6-7)13-10(12-8)14-11(16)15(2)3/h4-6H,1-3H3,(H2,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.7396 kcal/mol

Physical Properties
Molecular Weight: 218.26 g/mol	logS: -2.81756	SlogP: 1.96482	Reactive groups: 0

Topological Properties
Globularity: 0.0111032	Sterimol/B1: 2.29802	Sterimol/B2: 2.59167	Sterimol/B3: 2.64007
Sterimol/B4: 5.52131	Sterimol/L: 14.7404

Surface and Volume Properties
Accessible surface: 447.046	Positive charged surface: 321.856	Negative charged surface: 125.19	Volume: 212.75
Hydrophobic surface: 354.065	Hydrophilic surface: 92.981

Pharmacophoric Properties
Hydrogen bond donors: 3	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.