MMsINC Database Search


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MMsINC code: MMs00968952

Type: Neutral
Formula: C₁₁H₁₃N₅O

SMILES:

O=C(NC(C)c1ccccc1)Cc1[nH]nnn1

InChI:

InChI=1/C11H13N5O/c1-8(9-5-3-2-4-6-9)12-11(17)7-10-13-15-16-14-10/h2-6,8H,7H2,1H3,(H,12,17)(H,13,14,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0346 kcal/mol

Physical Properties
Molecular Weight: 231.259 g/mol	logS: -1.46999	SlogP: 0.71507	Reactive groups: 0

Topological Properties
Globularity: 0.0951564	Sterimol/B1: 2.20415	Sterimol/B2: 2.45399	Sterimol/B3: 4.55543
Sterimol/B4: 5.62122	Sterimol/L: 14.7853

Surface and Volume Properties
Accessible surface: 462.482	Positive charged surface: 248.701	Negative charged surface: 179.343	Volume: 216.5
Hydrophobic surface: 322.536	Hydrophilic surface: 139.946

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00968953
CHEMDIV-ZINC04928149