MMsINC Database Search


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MMsINC code: MMs02865426

Type: Neutral
Formula: C₁₄H₁₃N₅O

SMILES:

O=C(Nc1nc(ccn1)-c1n2c(nc1C)C=CC=C2)C

InChI:

InChI=1/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5426 kcal/mol

Physical Properties
Molecular Weight: 267.292 g/mol	logS: -3.00714	SlogP: 2.10442	Reactive groups: 0

Topological Properties
Globularity: 0.0234841	Sterimol/B1: 2.29391	Sterimol/B2: 2.34332	Sterimol/B3: 3.23466
Sterimol/B4: 7.67165	Sterimol/L: 15.8887

Surface and Volume Properties
Accessible surface: 490.993	Positive charged surface: 301.897	Negative charged surface: 189.096	Volume: 249.5
Hydrophobic surface: 387.406	Hydrophilic surface: 103.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.