MMsINC Database Search


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MMsINC code: MMs03145434

Type: Ionized
Formula: C₁₄H₁₂N₅O₂-

SMILES:

O=C([O-])C(Nc1ncnc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C14H13N5O2/c1-9(14(20)21)18-12-11-7-17-19(13(11)16-8-15-12)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,21)(H,15,16,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7702 kcal/mol

Physical Properties
Molecular Weight: 282.283 g/mol	logS: -3.74405	SlogP: 0.3658	Reactive groups: 0

Topological Properties
Globularity: 0.0203851	Sterimol/B1: 2.30938	Sterimol/B2: 3.68913	Sterimol/B3: 4.0205
Sterimol/B4: 4.90121	Sterimol/L: 16.6808

Surface and Volume Properties
Accessible surface: 504.041	Positive charged surface: 293.303	Negative charged surface: 204.488	Volume: 256.375
Hydrophobic surface: 335.323	Hydrophilic surface: 168.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03145433
PUBCHEM-ZINC04647523