MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02423337

Type: Ionized
Formula: C₁₀H₁₁ClN₅O₄-

SMILES:

Clc1nc(N)c2ncn(c2n1)C1OCC(O)C(O)C1[O-]

InChI:

InChI=1/C10H11ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(17)1-20-9/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)/q-1/t3-,5-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5006 kcal/mol

Physical Properties
Molecular Weight: 300.682 g/mol	logS: -2.37023	SlogP: -0.7929	Reactive groups: 1

Topological Properties
Globularity: 0.0951606	Sterimol/B1: 2.30662	Sterimol/B2: 4.0235	Sterimol/B3: 4.41669
Sterimol/B4: 7.55097	Sterimol/L: 14.0901

Surface and Volume Properties
Accessible surface: 468.142	Positive charged surface: 268.007	Negative charged surface: 200.135	Volume: 232.5
Hydrophobic surface: 223.559	Hydrophilic surface: 244.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs02423336
NCID-ZINC04976489