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MMsINC code: MMs02183576

Type: Neutral
Formula: C₁₁H₁₃N₅O

SMILES:

O=C(NCCc1[nH]cnc1)\C=C\C1=NC=NC1

InChI:

InChI=1/C11H13N5O/c17-11(2-1-9-5-12-7-15-9)14-4-3-10-6-13-8-16-10/h1-2,6-8H,3-5H2,(H,13,16)(H,14,17)/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4792 kcal/mol

Physical Properties
Molecular Weight: 231.259 g/mol	logS: -1.80876	SlogP: 0.10747	Reactive groups: 0

Topological Properties
Globularity: 0.031775	Sterimol/B1: 2.50604	Sterimol/B2: 3.35455	Sterimol/B3: 3.81054
Sterimol/B4: 4.40497	Sterimol/L: 17.1273

Surface and Volume Properties
Accessible surface: 480.328	Positive charged surface: 366.689	Negative charged surface: 113.639	Volume: 220
Hydrophobic surface: 303.615	Hydrophilic surface: 176.713

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02183577
MDPI-ZINC03851930