MMsINC Database Search


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MMsINC code: MMs01773210

Type: Neutral
Formula: C₁₂H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC=C)NCCO)C

InChI:

InChI=1/C12H17N5O3/c1-4-6-17-8-9(14-11(17)13-5-7-18)15(2)12(20)16(3)10(8)19/h4,18H,1,5-7H2,2-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.7452 kcal/mol

Physical Properties
Molecular Weight: 279.3 g/mol	logS: -1.38022	SlogP: 0.3815	Reactive groups: 0

Topological Properties
Globularity: 0.0516954	Sterimol/B1: 1.969	Sterimol/B2: 2.78781	Sterimol/B3: 3.22011
Sterimol/B4: 8.54014	Sterimol/L: 14.2234

Surface and Volume Properties
Accessible surface: 511.154	Positive charged surface: 403.407	Negative charged surface: 107.747	Volume: 259.625
Hydrophobic surface: 309.419	Hydrophilic surface: 201.735

Pharmacophoric Properties
Hydrogen bond donors: 2	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.