MMsINC Database Search


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MMsINC code: MMs03430470

Type: Neutral
Formula: C₁₈H₁₉N₅O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\c1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C18H19N5O3/c1-24-13-7-10(8-14(25-2)15(13)26-3)4-5-11-6-12-16(19)22-18(20)23-17(12)21-9-11/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2182 kcal/mol

Physical Properties
Molecular Weight: 353.382 g/mol	logS: -5.17997	SlogP: 2.3854	Reactive groups: 0

Topological Properties
Globularity: 0.0104508	Sterimol/B1: 2.13113	Sterimol/B2: 2.45218	Sterimol/B3: 3.14859
Sterimol/B4: 9.38405	Sterimol/L: 19.177

Surface and Volume Properties
Accessible surface: 631.763	Positive charged surface: 477.996	Negative charged surface: 148.231	Volume: 327.25
Hydrophobic surface: 401.184	Hydrophilic surface: 230.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.