MMsINC Database Search


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MMsINC code: MMs02427858

Type: Neutral
Formula: C₁₄H₁₉N₅O₅

SMILES:

O=C(N)c1cc(NCCN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C14H19N5O5/c15-14(20)10-8-11(13(19(23)24)9-12(10)18(21)22)16-4-7-17-5-2-1-3-6-17/h8-9,16H,1-7H2,(H2,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8368 kcal/mol

Physical Properties
Molecular Weight: 337.336 g/mol	logS: -3.66596	SlogP: 1.4997	Reactive groups: 0

Topological Properties
Globularity: 0.0345226	Sterimol/B1: 3.15743	Sterimol/B2: 3.28967	Sterimol/B3: 5.05145
Sterimol/B4: 6.29117	Sterimol/L: 16.259

Surface and Volume Properties
Accessible surface: 561.493	Positive charged surface: 334.324	Negative charged surface: 227.168	Volume: 292.375
Hydrophobic surface: 314.808	Hydrophilic surface: 246.685

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

MMs02427859
NCID-ZINC05011799