MMsINC Database Search


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MMsINC code: MMs02129728

Type: Neutral
Formula: C₈H₁₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)NC)C

InChI:

InChI=1/C8H11N5O2/c1-9-7-10-4-5(11-7)12(2)8(15)13(3)6(4)14/h1-3H3,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.642 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -1.19252	SlogP: 0.0932	Reactive groups: 0

Topological Properties
Globularity: 0.0222445	Sterimol/B1: 2.37502	Sterimol/B2: 2.51373	Sterimol/B3: 3.83839
Sterimol/B4: 5.26814	Sterimol/L: 12.6191

Surface and Volume Properties
Accessible surface: 401.659	Positive charged surface: 328.607	Negative charged surface: 73.0521	Volume: 183.25
Hydrophobic surface: 237.657	Hydrophilic surface: 164.002

Pharmacophoric Properties
Hydrogen bond donors: 3	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.