MMsINC Database Search


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MMsINC code: MMs02181097

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C1N(c2c(-c3nc(ncc13)N)cccc2)CC

InChI:

InChI=1/C13H12N4O/c1-2-17-10-6-4-3-5-8(10)11-9(12(17)18)7-15-13(14)16-11/h3-7H,2H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6624 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -3.55125	SlogP: 1.7059	Reactive groups: 0

Topological Properties
Globularity: 0.0395507	Sterimol/B1: 2.07435	Sterimol/B2: 3.11582	Sterimol/B3: 3.45444
Sterimol/B4: 7.41635	Sterimol/L: 12.7166

Surface and Volume Properties
Accessible surface: 427.57	Positive charged surface: 287.056	Negative charged surface: 135.336	Volume: 222.75
Hydrophobic surface: 268.705	Hydrophilic surface: 158.865

Pharmacophoric Properties
Hydrogen bond donors: 1	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.