MMsINC Database Search


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MMsINC code: MMs01691313

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1CN(C(N)=C1c1[nH]c2c(n1)cccc2)c1c(cccc1C)C

InChI:

InChI=1/C19H18N4O/c1-11-6-5-7-12(2)17(11)23-10-15(24)16(18(23)20)19-21-13-8-3-4-9-14(13)22-19/h3-9H,10,20H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3173 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.46112	SlogP: 2.89634	Reactive groups: 1

Topological Properties
Globularity: 0.121493	Sterimol/B1: 2.23471	Sterimol/B2: 4.43455	Sterimol/B3: 4.85828
Sterimol/B4: 7.25687	Sterimol/L: 16.9785

Surface and Volume Properties
Accessible surface: 551.691	Positive charged surface: 333.596	Negative charged surface: 218.095	Volume: 313
Hydrophobic surface: 441.537	Hydrophilic surface: 110.154

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.