MMsINC Database Search


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MMsINC code: MMs02587610

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1c2c(N(C)C(N)=C1c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C17H14N4O/c1-21-13-9-5-2-6-10(13)15(22)14(16(21)18)17-19-11-7-3-4-8-12(11)20-17/h2-9H,18H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1097 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.11374	SlogP: 2.5229	Reactive groups: 1

Topological Properties
Globularity: 0.00400438	Sterimol/B1: 2.20815	Sterimol/B2: 2.26063	Sterimol/B3: 2.5196
Sterimol/B4: 7.32907	Sterimol/L: 15.9255

Surface and Volume Properties
Accessible surface: 494.565	Positive charged surface: 320.89	Negative charged surface: 173.676	Volume: 271
Hydrophobic surface: 395.801	Hydrophilic surface: 98.764

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.