MMsINC Database Search


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MMsINC code: MMs02981920

Type: Neutral
Formula: C₁₀H₁₁N₅

SMILES:

n1nc(n(\N=C\c2ccncc2)c1C)C

InChI:

InChI=1/C10H11N5/c1-8-13-14-9(2)15(8)12-7-10-3-5-11-6-4-10/h3-7H,1-2H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5165 kcal/mol

Physical Properties
Molecular Weight: 201.233 g/mol	logS: -0.61097	SlogP: 1.17214	Reactive groups: 0

Topological Properties
Globularity: 0.14361	Sterimol/B1: 2.08472	Sterimol/B2: 3.78509	Sterimol/B3: 3.82811
Sterimol/B4: 7.1522	Sterimol/L: 12.0446

Surface and Volume Properties
Accessible surface: 423.453	Positive charged surface: 277.705	Negative charged surface: 145.748	Volume: 199.375
Hydrophobic surface: 352.11	Hydrophilic surface: 71.343

Pharmacophoric Properties
Hydrogen bond donors: 0	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.