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MMsINC code: MMs01190977

Type: Neutral
Formula: C₂₀H₁₉N₄O₃-

SMILES:

O=C(NCc1nc2cc(ccc2n1Cc1ccncc1)C(=O)[O-])C1CCC1

InChI:

InChI=1/C20H20N4O3/c25-19(14-2-1-3-14)22-11-18-23-16-10-15(20(26)27)4-5-17(16)24(18)12-13-6-8-21-9-7-13/h4-10,14H,1-3,11-12H2,(H,22,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.512 kcal/mol

Physical Properties
Molecular Weight: 363.397 g/mol	logS: -3.24023	SlogP: 1.7922	Reactive groups: 0

Topological Properties
Globularity: 0.130589	Sterimol/B1: 3.94563	Sterimol/B2: 4.34441	Sterimol/B3: 4.59103
Sterimol/B4: 4.92333	Sterimol/L: 17.0817

Surface and Volume Properties
Accessible surface: 584.855	Positive charged surface: 252.55	Negative charged surface: 189.806	Volume: 344.25
Hydrophobic surface: 408.815	Hydrophilic surface: 176.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

MMs01190978
COMGENEX-ZINC06710556